aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole

C98H76Br4F2N20O9 — CID 163843228

About aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole

aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole (PubChem CID 163843228) has the molecular formula C98H76Br4F2N20O9 and a molecular weight of 2035.43 g/mol. Its IUPAC name is aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole.

Molecular Properties

• Compound Name: aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole
• PubChem CID: 163843228
• Molecular Formula: C98H76Br4F2N20O9
• Molecular Weight: 2035.43 g/mol
• Exact Mass: 2030.28
• IUPAC Name: aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole
• SMILES: Nc1ccccc1.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(F)c1.O=C(O)c1ccncc1Br.O=C(c1ccc(Br)c(F)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3nccc3n1-c1ccccc1)CNCC2.O=c1c2ccncc2n2nccc2n1-c1ccccc1.c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C22H16BrFN4O2.C15H14N4O.C15H10N4O.C12H9BrN2O.C12H8N2.C7H4BrFO2.C6H4BrNO2.C6H7N.C3H4N2/c23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15;2*20-15-12-6-8-16-10-13(12)19-14(7-9-17-19)18(15)11-4-2-1-3-5-11;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-5-2-1-4(7(10)11)3-6(5)9;7-5-3-8-2-1-4(5)6(9)10;7-6-4-2-1-3-5-6;1-2-4-5-3-1/h1-8,10,12H,9,11,13H2;1-5,7,9,16H,6,8,10H2;1-10H;1-8H,(H,15,16);1-8H;1-3H,(H,10,11);1-3H,(H,9,10);1-5H,7H2;1-3H,(H,4,5)
• InChIKey: ONVVQFQVEWPQMD-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 373.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2035.43
LogP ≤ 5	18.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole?

The IUPAC name of aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole (CID 163843228) is aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole.

What is the SMILES notation for aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole?

The canonical SMILES for aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole is Nc1ccccc1.O=C(Nc1ccccc1)c1ccncc1Br.O=C(O)c1ccc(Br)c(F)c1.O=C(O)c1ccncc1Br.O=C(c1ccc(Br)c(F)c1)N1CCc2c(n3nccc3n(-c3ccccc3)c2=O)C1.O=c1c2c(n3nccc3n1-c1ccccc1)CNCC2.O=c1c2ccncc2n2nccc2n1-c1ccccc1.c1cn[nH]c1.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole?

The InChIKey is ONVVQFQVEWPQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFN4O2.C15H14N4O.C15H10N4O.C12H9BrN2O.C12H8N2.C7H4BrFO2.C6H4BrNO2.C6H7N.C3H4N2/c23-17-7-6-14(12-18(17)24)21(29)26-11-9-16-19(13-26)28-20(8-10-25-28)27(22(16)30)15-4-2-1-3-5-15;2*20-15-12-6-8-16-10-13(12)19-14(7-9-17-19)18(15)11-4-2-1-3-5-11;13-11-8-14-7-6-10(11)12(16)15-9-4-2-1-3-5-9;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-5-2-1-4(7(10)11)3-6(5)9;7-5-3-8-2-1-4(5)6(9)10;7-6-4-2-1-3-5-6;1-2-4-5-3-1/h1-8,10,12H,9,11,13H2;1-5,7,9,16H,6,8,10H2;1-10H;1-8H,(H,15,16);1-8H;1-3H,(H,10,11);1-3H,(H,9,10);1-5H,7H2;1-3H,(H,4,5).

What are the key properties of aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole?

aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole has a molecular weight of 2035.43 g/mol, XLogP of 18.14, 8 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;4-bromo-3-fluorobenzoic acid;12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;3-bromo-N-phenylpyridine-4-carboxamide;3-bromopyridine-4-carboxylic acid;1,10-phenanthroline;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-one;7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;1H-pyrazole is sourced from PubChem (CID 163843228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).